LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -57.0114 0) to (34.91 57.0114 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63065 5.51689 5.91144 Created 1493 atoms create_atoms CPU = 0.000518084 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63065 5.51689 5.91144 Created 1493 atoms create_atoms CPU = 0.000396013 secs 1493 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsQZQWd/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsQZQWd/AlSiMgCuFe.meam with DATE: 2012-06-29 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 34 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 19.07 | 19.07 | 19.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10374.093 0 -10374.093 2548.1686 58 0 -10422.008 0 -10422.008 -6829.6153 Loop time of 6.78897 on 1 procs for 58 steps with 2952 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10374.0930284 -10421.9976913 -10422.0076415 Force two-norm initial, final = 45.9809 0.301474 Force max component initial, final = 7.37122 0.063113 Final line search alpha, max atom move = 1 0.063113 Iterations, force evaluations = 58 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7635 | 6.7635 | 6.7635 | 0.0 | 99.62 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 0.19 Comm | 0.0059938 | 0.0059938 | 0.0059938 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006332 | | | 0.09 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195285 ave 195285 max 195285 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390570 ave 390570 max 390570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390570 Ave neighs/atom = 132.307 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.08 | 19.08 | 19.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -10422.008 0 -10422.008 -6829.6153 35296.06 61 0 -10422.308 0 -10422.308 -1100.1456 35147.899 Loop time of 0.317821 on 1 procs for 3 steps with 2952 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10422.0076415 -10422.2985953 -10422.3081444 Force two-norm initial, final = 199.954 7.79633 Force max component initial, final = 157.655 7.20451 Final line search alpha, max atom move = 3.12484e-05 0.00022513 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31651 | 0.31651 | 0.31651 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00105 | | | 0.33 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9009 ave 9009 max 9009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195534 ave 195534 max 195534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391068 ave 391068 max 391068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391068 Ave neighs/atom = 132.476 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.96 | 17.96 | 17.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10422.308 0 -10422.308 -1100.1456 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195610 ave 195610 max 195610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391220 ave 391220 max 391220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391220 Ave neighs/atom = 132.527 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.96 | 17.96 | 17.96 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -10422.308 -10422.308 34.85103 114.02287 8.8448763 -1100.1456 -1100.1456 327.85449 -3493.6864 -134.60487 2.3026484 971.57831 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195610 ave 195610 max 195610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391220 ave 391220 max 391220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391220 Ave neighs/atom = 132.527 Neighbor list builds = 0 Dangerous builds = 0 2952 -10422.3081443615 eV 2.30264836466703 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07